The presence of a capping agent (CTAB) on Pd nanoparticles produces a strong static disorder in the surface region. This results in a surface softening, which contributes to an overall increase in the Debye-Waller coefficient measured by X-ray powder diffraction. Molecular dynamics and density functional theory simulations show that the adsorption-induced surface disorder is strong enough to overcome the effects of nanoparticle size and shape.
Surface softening in palladium nanoparticles: effects of a capping agent on vibrational properties / Rebuffi, Luca; Mukherjee, Binayak; Siboni, Stefano; Young, Allison P; Williams, Benjamin P; Tsung, Chia-Kuang; Scardi, Paolo. - In: NANOSCALE. - ISSN 2040-3364. - STAMPA. - 12:10(2020), pp. 5876-5887. [10.1039/d0nr00182a]
Surface softening in palladium nanoparticles: effects of a capping agent on vibrational properties
Rebuffi, Luca;Mukherjee, Binayak;Siboni, Stefano;Scardi, Paolo
2020-01-01
Abstract
The presence of a capping agent (CTAB) on Pd nanoparticles produces a strong static disorder in the surface region. This results in a surface softening, which contributes to an overall increase in the Debye-Waller coefficient measured by X-ray powder diffraction. Molecular dynamics and density functional theory simulations show that the adsorption-induced surface disorder is strong enough to overcome the effects of nanoparticle size and shape.| File | Dimensione | Formato | |
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